6I5H

Crystal structure of CLK1 in complex with furanopyrimidin VN412

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	I 1 2 1
Unit cell lengths	81.219, 64.049, 83.535
Unit cell angles	90.00, 111.99, 90.00

Refinement procedure

Resolution	49.410 - 1.490
R-factor	0.17902
Rwork	0.178
R-free	0.20607
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1z57
RMSD bond length	0.014
RMSD bond angle	1.734
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.260	1.520
High resolution limit [Å]	1.490	1.490
Rmerge	0.074	0.845
Rpim	0.038
Number of reflections	62615	3027
<I/σ(I)>	10.4	1.5
Completeness [%]	96.7	94.5
Redundancy	5.2	5.3
CC(1/2)	0.997	0.549

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	277	23% PEG 6000, 0.1M bicine